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First-Principle and Monte Carlo Calculations of Structural, Electronic and Magnetic Properties of the Double Perovskite Sr2TiMoO6

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Abstract

Based on the density functional theory and the Monte Carlo Simulation (MCS), the structural, the electronic and the magnetic properties of \(\hbox {Sr}_{2}\hbox {TiMoO}_6\) double perovskite have been studied with (GGA), \((\hbox {GGA}+U)\) and \((\hbox {GGA}+U+\hbox {SOC})\) approaches. The lattice parameter, the band structure and the electronic densities of states have been analyzed. Furthermore, the results show a half-metallic behavior of the compound with \((\hbox {GGA}+U)\). By the energy calculation, \(\hbox {Sr}_{2}\hbox {TiMoO}_6\) oxide shows an antiferromagnetic ordering. The exchange coupling of \(\hbox {Sr}_{2}\hbox {TiMoO}_6\) has been also computed in order to investigate the magnetic properties by using MCS in the framework of the Ising model. Interesting phenomena have been obtained such as the first-order transitions and multiple hysteresis loops. These results make \(\hbox {Sr}_{2}\hbox {TiMoO}_6\) a promising candidate for spintronic applications.

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Authors and Affiliations

  1. Laboratoire de Physique des Matériaux et Modélisation des Systèmes (LP2MS), Unité Associée au CNRST-URAC: 08, Faculty of Sciences, University Moulay Ismail, B.P. 11201, Zitoune, Meknes, Morocco

    S. Amraoui, A. Feraoun & M. Kerouad

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  1. S. Amraoui
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  2. A. Feraoun
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  3. M. Kerouad
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Amraoui, S., Feraoun, A. & Kerouad, M. First-Principle and Monte Carlo Calculations of Structural, Electronic and Magnetic Properties of the Double Perovskite Sr2TiMoO6. J Low Temp Phys 201, 437–450 (2020). https://doi.org/10.1007/s10909-020-02510-6

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